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Journal of Chemical Information and Modeling|December 23, 2015
Impact of Surface Water Layers on Protein--Ligand Binding: How Well Are Experimental Data Reproduced by Molecular Dynamics Simulations in a Thermolysin Test Case?Michael Betz, Tobias Wulsdorf, Stefan G Krimmer, et al.Nucleic Acids Research|December 31, 2005
AffinDB: a freely accessible database of affinities for protein-ligand complexes from the PDBPeter Block, Christoph A Sotriffer, Ingo Dramburg, et al.Proteins|August 24, 2006
Development, validation, and application of adapted PEOE charges to estimate pKa values of functional groups in protein-ligand complexesPaul Czodrowski, Ingo Dramburg, Christoph A Sotriffer, et al.BMC Bioinformatics|February 12, 2009
TransCent: computational enzyme design by transferring active sites and considering constraints relevant for catalysisAndré Fischer, Nils Enkler, Gerd Neudert, et al.Chembiochem : a European Journal of Chemical Biology|February 10, 2009
Crystal structure analysis and in silico pKa calculations suggest strong pKa shifts of ligands as driving force for high-affinity binding to TGTTina Ritschel, Simone Hoertner, Andreas Heine, et al.Biomolecules|April 2, 2020
The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase IISteffen Glöckner, Khang Ngo, Björn Wagner, et al.Angewandte Chemie (International Ed. in English)|October 6, 2020
Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK<sub>a</sub> Shifts Mislead Popular Bioisosterism ConceptsMatthias Oebbeke, Christof Siefker, Björn Wagner, et al.Pharmaceutical Research|September 21, 2002
Loading of tetanus toxoid to biodegradable nanoparticles from branched poly(sulfobutyl-polyvinyl alcohol)-g-(lactide-co-glycolide) nanoparticles by protein adsorption: a mechanistic studyTobias Jung, Walter Kamm, Armin Breitenbach, et al.Journal of Molecular Biology|December 13, 2005
High-resolution crystal structure of aldose reductase complexed with the novel sulfonyl-pyridazinone inhibitor exhibiting an alternative active site anchoring groupHolger Steuber, Matthias Zentgraf, Alberto Podjarny, et al.Journal of Molecular Biology|May 16, 2006
From the similarity analysis of protein cavities to the functional classification of protein families using cavbaseDaniel Kuhn, Nils Weskamp, Stefan Schmitt, et al.Pageof 25